N-[(2R,4aS,6S)-2-(cyclopropylmethyl)-8a-methoxy-4a-(3-methoxyphenyl)-2-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-ium-6-yl]-6-phenylhexanamide

C34H49N2O3+ — CID 67670139

About N-[(2R,4aS,6S)-2-(cyclopropylmethyl)-8a-methoxy-4a-(3-methoxyphenyl)-2-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-ium-6-yl]-6-phenylhexanamide

N-[(2R,4aS,6S)-2-(cyclopropylmethyl)-8a-methoxy-4a-(3-methoxyphenyl)-2-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-ium-6-yl]-6-phenylhexanamide (PubChem CID 67670139) has the molecular formula C34H49N2O3+ and a molecular weight of 533.78 g/mol. Its IUPAC name is N-[(2R,4aS,6S)-2-(cyclopropylmethyl)-8a-methoxy-4a-(3-methoxyphenyl)-2-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-ium-6-yl]-6-phenylhexanamide.

Molecular Properties

• Compound Name: N-[(2R,4aS,6S)-2-(cyclopropylmethyl)-8a-methoxy-4a-(3-methoxyphenyl)-2-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-ium-6-yl]-6-phenylhexanamide
• PubChem CID: 67670139
• Molecular Formula: C34H49N2O3+
• Molecular Weight: 533.78 g/mol
• Exact Mass: 533.37
• IUPAC Name: N-[(2R,4aS,6S)-2-(cyclopropylmethyl)-8a-methoxy-4a-(3-methoxyphenyl)-2-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-ium-6-yl]-6-phenylhexanamide
• SMILES: COc1cccc([C@@]23CC[N@+](C)(CC4CC4)CC2(OC)CC[C@H](NC(=O)CCCCCc2ccccc2)C3)c1
• InChI: InChI=1S/C34H48N2O3/c1-36(25-28-17-18-28)22-21-33(29-14-10-15-31(23-29)38-2)24-30(19-20-34(33,26-36)39-3)35-32(37)16-9-5-8-13-27-11-6-4-7-12-27/h4,6-7,10-12,14-15,23,28,30H,5,8-9,13,16-22,24-26H2,1-3H3/p+1/t30-,33-,34?,36+/m0/s1
• InChIKey: DZFOYSPHHYVZKK-FZTIYVOUSA-O
• XLogP: 6.05
• TPSA: 47.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.78
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2R,4aS,6S)-2-(cyclopropylmethyl)-8a-methoxy-4a-(3-methoxyphenyl)-2-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-ium-6-yl]-6-phenylhexanamide?

The IUPAC name of N-[(2R,4aS,6S)-2-(cyclopropylmethyl)-8a-methoxy-4a-(3-methoxyphenyl)-2-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-ium-6-yl]-6-phenylhexanamide (CID 67670139) is N-[(2R,4aS,6S)-2-(cyclopropylmethyl)-8a-methoxy-4a-(3-methoxyphenyl)-2-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-ium-6-yl]-6-phenylhexanamide.

What is the SMILES notation for N-[(2R,4aS,6S)-2-(cyclopropylmethyl)-8a-methoxy-4a-(3-methoxyphenyl)-2-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-ium-6-yl]-6-phenylhexanamide?

The canonical SMILES for N-[(2R,4aS,6S)-2-(cyclopropylmethyl)-8a-methoxy-4a-(3-methoxyphenyl)-2-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-ium-6-yl]-6-phenylhexanamide is COc1cccc([C@@]23CC[N@+](C)(CC4CC4)CC2(OC)CC[C@H](NC(=O)CCCCCc2ccccc2)C3)c1.

What is the InChIKey of N-[(2R,4aS,6S)-2-(cyclopropylmethyl)-8a-methoxy-4a-(3-methoxyphenyl)-2-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-ium-6-yl]-6-phenylhexanamide?

The InChIKey is DZFOYSPHHYVZKK-FZTIYVOUSA-O. The full InChI is InChI=1S/C34H48N2O3/c1-36(25-28-17-18-28)22-21-33(29-14-10-15-31(23-29)38-2)24-30(19-20-34(33,26-36)39-3)35-32(37)16-9-5-8-13-27-11-6-4-7-12-27/h4,6-7,10-12,14-15,23,28,30H,5,8-9,13,16-22,24-26H2,1-3H3/p+1/t30-,33-,34?,36+/m0/s1.

What are the key properties of N-[(2R,4aS,6S)-2-(cyclopropylmethyl)-8a-methoxy-4a-(3-methoxyphenyl)-2-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-ium-6-yl]-6-phenylhexanamide?

N-[(2R,4aS,6S)-2-(cyclopropylmethyl)-8a-methoxy-4a-(3-methoxyphenyl)-2-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-ium-6-yl]-6-phenylhexanamide has a molecular weight of 533.78 g/mol, XLogP of 6.05, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R,4aS,6S)-2-(cyclopropylmethyl)-8a-methoxy-4a-(3-methoxyphenyl)-2-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-ium-6-yl]-6-phenylhexanamide is sourced from PubChem (CID 67670139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).